# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7015bfcb-8edb-4003-9bdc-02443ae3eb29/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Rb3Tm2Cu4Br13 / Pn-3 (201) / materials id 623862](https://mdr.nims.go.jp/datasets/3311558f-b138-4a52-a3a3-e1cad8666b57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  26</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Rb Tm Cu Br   1.0    10.8626184699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8626184699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8626184699999992 Rb Tm Cu Br   6   4   8  26Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.1274344200000000  0.1274344200000000  0.1274344200000000   0.3725655800000000  0.6274344199999999  0.6274344199999999   0.8725655800000001  0.1274344200000000  0.8725655800000001   0.6274344199999999  0.3725655800000000  0.6274344199999999   0.1274344200000000  0.8725655800000001  0.8725655800000001   0.3725655800000000  0.3725655800000000  0.3725655800000000   0.6274344199999999  0.6274344199999999  0.3725655800000000   0.8725655800000001  0.8725655800000001  0.1274344200000000   0.2258650000000000  0.7362404100000000  0.5004930599999999   0.0004930600000000  0.2741350000000000  0.2362404100000000   0.4995069400000000  0.2258650000000000  0.2637595900000000   0.2362404100000000  0.0004930600000000  0.2741350000000000   0.2362404100000000  0.9995069400000000  0.7258650000000000   0.7637595900000000  0.0004930600000000  0.7258650000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9995069400000000  0.2741350000000000  0.7637595900000000   0.5004930599999999  0.2258650000000000  0.7362404100000000   0.0004930600000000  0.7258650000000000  0.7637595900000000   0.2637595900000000  0.4995069400000000  0.2258650000000000   0.4995069400000000  0.7741350000000000  0.7362404100000000   0.5004930599999999  0.7741350000000000  0.2637595900000000   0.7637595900000000  0.9995069400000000  0.2741350000000000   0.7741350000000000  0.7362404100000000  0.4995069400000000   0.9995069400000000  0.7258650000000000  0.2362404100000000   0.7258650000000000  0.7637595900000000  0.0004930600000000   0.2637595900000000  0.5004930599999999  0.7741350000000000   0.2741350000000000  0.7637595900000000  0.9995069400000000   0.2258650000000000  0.2637595900000000  0.4995069400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7362404100000000  0.4995069400000000  0.7741350000000000   0.7362404100000000  0.5004930599999999  0.2258650000000000   0.7741350000000000  0.2637595900000000  0.5004930599999999   0.7258650000000000  0.2362404100000000  0.9995069400000000   0.2741350000000000  0.2362404100000000  0.0004930600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000